GENERAL INFO

Title: 000231309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -554.067757947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5152 5.0442 -2.0209 5.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7805 -67.9368 -71.8242 -12.2610 4.3468 1.4849

JOB |

Energies

Energy Value Units
SCF Done: -554.067761290 Eh
Zero-point correction 0.185315 Eh
Thermal correction to Energy 0.196412 Eh
Thermal correction to Enthalpy 0.197356 Eh
Thermal correction to Gibbs Free Energy 0.147176 Eh
Sum of electronic and zero-point Energies -553.882446 Eh
Sum of electronic and thermal Energies -553.871349 Eh
Sum of electronic and thermal Enthalpies -553.870405 Eh
Sum of electronic and thermal Free Energies -553.920586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5537 -5.1289 -1.7620 5.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0610 -67.6527 -72.0432 -11.7408 -3.2110 -2.1382

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